Showing metabocard for Penicibenzoxepinol (MMDBc0018223)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:27:28 UTC
Update Date2022-08-31 06:43:39 UTC
Metabolite IDMMDBc0018223
Metabolite Identification
Common NamePenicibenzoxepinol
DescriptionPenicibenzoxepinol belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). Penicibenzoxepinol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf4feae78>


  Mrv1652305152110272D          

 12 13  0  0  0  0            999 V2000
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecf4feae78>

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3D SDF for #<Metabolite:0x00007fecf4feae78>

  Mrv1652305152110272D          

 12 13  0  0  0  0            999 V2000
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018223

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CC=CC2=C1COCC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c11-10-5-1-3-8-4-2-6-12-7-9(8)10/h1-5,11H,6-7H2

> <INCHI_KEY>
LTOWGKVKEKOJKP-UHFFFAOYSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.188

> <EXACT_MASS>
162.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.054302663884556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydro-2-benzoxepin-9-ol

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.906600205333333

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.021339206706903

> <JCHEM_PKA_STRONGEST_BASIC>
-4.182435994701813

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.479200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydro-2-benzoxepin-9-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fecf4feae78>
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PDB for #<Metabolite:0x00007fecf4feae78>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       2.907   0.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.280   0.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.241   1.038   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.779   1.228   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.907  -1.272   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.948  -0.502   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.779  -2.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.575   0.268   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.575  -1.272   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.241  -2.042   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.241  -3.582   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.280  -1.890   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    1   10                                                       
CONECT    6    2   12                                                       
CONECT    7    9   12                                                       
CONECT    8    3    4    9                                                  
CONECT    9    7    8   10                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
CONECT   12    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for #<Metabolite:0x00007fecf4feae78>
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SMILES for #<Metabolite:0x00007fecf4feae78>
OC1=CC=CC2=C1COCC=C2
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INCHI for #<Metabolite:0x00007fecf4feae78>
InChI=1S/C10H10O2/c11-10-5-1-3-8-4-2-6-12-7-9(8)10/h1-5,11H,6-7H2
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SynonymsNot Available
Molecular FormulaC10H10O2
Average Mass162.188
Monoisotopic Mass162.068079562
IUPAC Name1,3-dihydro-2-benzoxepin-9-ol
Traditional Name1,3-dihydro-2-benzoxepin-9-ol
CAS Registry NumberNot Available
SMILES
OC1=CC=CC2=C1COCC=C2
InChI Identifier
InChI=1S/C10H10O2/c11-10-5-1-3-8-4-2-6-12-7-9(8)10/h1-5,11H,6-7H2
InChI KeyLTOWGKVKEKOJKP-UHFFFAOYSA-N